39885438 -OEChem-04162405023D 56 60 0 0 0 0 0 0 0999 V2000 -4.1320 0.2619 -1.6085 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7162 -2.7984 0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -2.3073 1.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -0.1271 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 0.2245 0.6858 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -0.7468 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 -1.9725 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -0.9173 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 1.3300 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 -1.9375 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 -1.6365 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -0.4700 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 -2.6180 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 -2.2493 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -1.0830 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 -0.5338 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4836 -2.8033 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1676 -0.8270 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3306 1.9548 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -1.7612 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 2.0935 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9169 1.7704 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 1.5492 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3413 -1.5805 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 3.3432 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7892 -2.5148 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 3.4818 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 3.0571 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 2.6566 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6520 -2.4243 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 4.1066 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 -2.5969 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 4.1357 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 3.9402 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -1.8585 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 0.2131 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -3.7042 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 -2.9389 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 -0.8644 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 -3.8726 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -2.5458 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -0.1807 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 1.3957 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 -1.8383 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 1.6362 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0122 -1.5115 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 3.8304 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 -3.1711 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 4.0763 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8017 3.2173 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 2.5151 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5657 -3.0111 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 5.1876 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2946 5.1400 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 4.7910 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 -2.6767 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 32 1 0 0 0 0 2 56 1 0 0 0 0 3 32 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 16 2 0 0 0 0 5 23 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 18 2 0 0 0 0 8 20 1 0 0 0 0 9 19 2 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 32 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 19 43 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 21 27 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 24 46 1 0 0 0 0 25 31 2 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 28 33 1 0 0 0 0 28 50 1 0 0 0 0 29 34 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 39885438 > 1 > 1 3 23 12 25 7 22 16 5 14 11 26 17 21 13 18 9 24 6 2 15 19 20 10 8 4 > 54 1 -0.08 10 -0.09 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 0.33 17 0.2 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.04 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.66 33 -0.15 34 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.3 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 6 0.1 7 0.03 8 0.1 9 0.1 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 32 anion 5 1 5 16 22 23 rings 6 22 23 28 29 33 34 rings 6 6 7 11 12 14 15 rings 6 8 18 20 24 26 30 rings 6 9 19 21 25 27 31 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 02609A7E00000001 > 123.9476 > 50.878 > 10006869 2 18269554000181666207 10439779 11 18195233426150698456 1100329 8 18339078173495716744 11763715 3 17976272553127014127 12107183 9 18265045830746042146 12107698 1 18410012160675140539 12128747 34 18337111258862314302 13533116 47 18264770033410641542 13560911 43 18336262461275758120 13782708 43 18113338634739486178 14092694 8 17703791470041420047 14118638 360 18261396693429500990 14251764 38 18412542119703278644 14347332 77 18341330080293304919 14466204 15 18339073775338202098 15001296 14 18334850636717064481 15274700 232 17478339635003942758 15815584 197 17631181783664163270 17844677 252 18410294722378842814 19311894 1 18268996384034521977 21033648 29 17416662706015039018 21315764 268 18337107964015873103 22440779 20 16883904379904470434 23559900 14 18271513226301012402 23576562 1 18261122859258171868 392239 28 18411428327910149787 4144715 1 18410296908886474602 460360 51 18410022039474207812 508706 21 18338506435569670645 6086070 43 18189874471033302814 > 681.85 15.79 5.81 1.27 6.45 5.2 -0.01 -6.52 0.68 -3.09 0.54 -0.52 -0.14 0.91 > 1494.255 > 367.8 > 2 5 10 $$$$